Abstract
We report ab initio calculations for the electronic structure of organic charge transfer salts κ-(ET)2Cu[N(CN)2]Br, κ-(ET)2Cu[N(CN)2]I, κ″-(ET)2Cu[N(CN)2]Cl, and κ-(ET)2Cu2(CN)3. These materials show an ordering of the relative orientation of terminal ethylene groups in the bis-ethylenedithio-tetrathiafulvalene molecules at finite temperature and our calculations correctly predict the experimentally observed ground state molecular conformations (eclipsed or staggered). Further, it was recently demonstrated that the ethylene end group relative orientations can be used to reversibly tune κ-(ET)2Cu[N(CN)2]Br through a metal-insulator transition. Using a tight-binding analysis, we show that the molecular conformations of ethylene end groups are intimately connected to the electronic structure and significantly influence hopping and Hubbard repulsion parameters. Our results place κ-(ET)2Cu[N(CN)2]Br in eclipsed and staggered configurations on opposite sides of the metal-insulator transition.
| Original language | English |
|---|---|
| Article number | 081109 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 92 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - Aug 11 2015 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Condensed Matter Physics
- Electronic, Optical and Magnetic Materials
Cite this
Influence of molecular conformations on the electronic structure of organic charge transfer salts. / Guterding, Daniel; Valentí, Roser; Jeschke, Harald Olaf.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 92, No. 8, 081109, 11.08.2015.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Influence of molecular conformations on the electronic structure of organic charge transfer salts
AU - Guterding, Daniel
AU - Valentí, Roser
AU - Jeschke, Harald Olaf
PY - 2015/8/11
Y1 - 2015/8/11
N2 - We report ab initio calculations for the electronic structure of organic charge transfer salts κ-(ET)2Cu[N(CN)2]Br, κ-(ET)2Cu[N(CN)2]I, κ″-(ET)2Cu[N(CN)2]Cl, and κ-(ET)2Cu2(CN)3. These materials show an ordering of the relative orientation of terminal ethylene groups in the bis-ethylenedithio-tetrathiafulvalene molecules at finite temperature and our calculations correctly predict the experimentally observed ground state molecular conformations (eclipsed or staggered). Further, it was recently demonstrated that the ethylene end group relative orientations can be used to reversibly tune κ-(ET)2Cu[N(CN)2]Br through a metal-insulator transition. Using a tight-binding analysis, we show that the molecular conformations of ethylene end groups are intimately connected to the electronic structure and significantly influence hopping and Hubbard repulsion parameters. Our results place κ-(ET)2Cu[N(CN)2]Br in eclipsed and staggered configurations on opposite sides of the metal-insulator transition.
AB - We report ab initio calculations for the electronic structure of organic charge transfer salts κ-(ET)2Cu[N(CN)2]Br, κ-(ET)2Cu[N(CN)2]I, κ″-(ET)2Cu[N(CN)2]Cl, and κ-(ET)2Cu2(CN)3. These materials show an ordering of the relative orientation of terminal ethylene groups in the bis-ethylenedithio-tetrathiafulvalene molecules at finite temperature and our calculations correctly predict the experimentally observed ground state molecular conformations (eclipsed or staggered). Further, it was recently demonstrated that the ethylene end group relative orientations can be used to reversibly tune κ-(ET)2Cu[N(CN)2]Br through a metal-insulator transition. Using a tight-binding analysis, we show that the molecular conformations of ethylene end groups are intimately connected to the electronic structure and significantly influence hopping and Hubbard repulsion parameters. Our results place κ-(ET)2Cu[N(CN)2]Br in eclipsed and staggered configurations on opposite sides of the metal-insulator transition.
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U2 - 10.1103/PhysRevB.92.081109
DO - 10.1103/PhysRevB.92.081109
M3 - Article
AN - SCOPUS:84940063729
VL - 92
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 8
M1 - 081109
ER -